(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C31H37N5O8S — CID 166634898

IUPAC(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCOc1ccccc1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C31H37N5O8S/c1-35(2)30(41)23-18-45-17-19-9-4-5-10-20(19)31(42)44-16-22(28(39)34-23)33-29(40)24-12-8-14-36(24)26(37)15-32-27(38)21-11-6-7-13-25(21)43-3/h4-7,9-11,13,22-24H,8,12,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/t22-,23-,24+/m1/s1
InChIKeyBFBSWUQZJULHKI-SMIHKQSGSA-N
MW639.73 g/mol
LogP0.58
Rot. Bonds7

About (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166634898) has the molecular formula C31H37N5O8S and a molecular weight of 639.73 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166634898
Molecular FormulaC31H37N5O8S
Molecular Weight639.73 g/mol
Exact Mass639.24
IUPAC Name(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCOc1ccccc1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C31H37N5O8S/c1-35(2)30(41)23-18-45-17-19-9-4-5-10-20(19)31(42)44-16-22(28(39)34-23)33-29(40)24-12-8-14-36(24)26(37)15-32-27(38)21-11-6-7-13-25(21)43-3/h4-7,9-11,13,22-24H,8,12,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/t22-,23-,24+/m1/s1
InChIKeyBFBSWUQZJULHKI-SMIHKQSGSA-N
XLogP0.58
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The IUPAC name of (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166634898) is (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The canonical SMILES for (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is COc1ccccc1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is BFBSWUQZJULHKI-SMIHKQSGSA-N. The full InChI is InChI=1S/C31H37N5O8S/c1-35(2)30(41)23-18-45-17-19-9-4-5-10-20(19)31(42)44-16-22(28(39)34-23)33-29(40)24-12-8-14-36(24)26(37)15-32-27(38)21-11-6-7-13-25(21)43-3/h4-7,9-11,13,22-24H,8,12,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/t22-,23-,24+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 639.73 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-[2-[(2-methoxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166634898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).